Information card for entry 7042965

Structure parameters

• Formula: C18 H16 N16 O18
• Calculated formula: C18 H16 N16 O18
• SMILES: c1(c(c(c(c([O-])c1N(=O)=O)N(=O)=O)O)N(=O)=O)O.c1(N)[nH+]nc(/C=C/c2n[nH+]c(N)n2N)n1N.c1(c(c(c(c([O-])c1N(=O)=O)N(=O)=O)O)N(=O)=O)O
• Title of publication: Energetic π-conjugated vinyl bridged triazoles: a thermally stable and insensitive heterocyclic cation
• Authors of publication: Ma, Qing; Chen, Ya; Liao, Longyu; Lu, Huanchang; Fan, Guijuan; Huang, Jinglun
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.2505 ± 0.0007 Å
• b: 5.1854 ± 0.0003 Å
• c: 23.7693 ± 0.0012 Å
• α: 90°
• β: 101.493 ± 0.005°
• γ: 90°
• Cell volume: 1358.86 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.2307
• Weighted residual factors for all reflections included in the refinement: 0.2706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No